ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37084174

Analogs

19809476
35765612
35765614

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	7.45	-112.47	4	2	2	32	260.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.12	-28.42	3	2	1	30	259.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.69	-42.32	3	2	1	31	259.417	3	↓ MOL2 SDF SMILES Flexibase

37084175

Analogs

19809476
35765612
35765614

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	7.96	-121.9	4	2	2	32	260.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.68	-29.96	3	2	1	30	259.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.87	-43.24	3	2	1	31	259.417	3	↓ MOL2 SDF SMILES Flexibase

54825417

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8	-7.22	1	2	0	36	240.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.95	-40.37	2	2	1	40	241.358	2	↓ MOL2 SDF SMILES Flexibase

54825418

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.39	-7.08	1	2	0	36	240.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.16	-39.84	2	2	1	40	241.358	2	↓ MOL2 SDF SMILES Flexibase

54825419

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	7.94	-6.64	1	2	0	36	240.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.97	-46.93	2	2	1	40	241.358	2	↓ MOL2 SDF SMILES Flexibase

54825420

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.06	-6.87	1	2	0	36	240.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.29	-46.78	2	2	1	40	241.358	2	↓ MOL2 SDF SMILES Flexibase

41658836

Analogs

5785135
5202725

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.36	-30.32	2	3	0	57	287.403	3	↓ MOL2 SDF SMILES Flexibase

41658842

Analogs

5785135
5202725

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.57	-30.84	2	3	0	57	287.403	3	↓ MOL2 SDF SMILES Flexibase

37490018

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	5.69	-32.49	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

37490019

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	5.9	-31.94	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

37490020

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	5.44	-36.01	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

37490021

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	5.22	-36.09	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

38122638

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	4.72	-37.76	3	3	1	46	276.4	4	↓ MOL2 SDF SMILES Flexibase

38122639

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	4.6	-37.74	3	3	1	46	276.4	4	↓ MOL2 SDF SMILES Flexibase

38122847

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	6.38	-35.45	3	2	1	37	274.428	3	↓ MOL2 SDF SMILES Flexibase

38122848

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	6.16	-35.12	3	2	1	37	274.428	3	↓ MOL2 SDF SMILES Flexibase

38122853

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	5.53	-35.06	3	2	1	37	246.374	3	↓ MOL2 SDF SMILES Flexibase

38122854

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	5.3	-34.86	3	2	1	37	246.374	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139764
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 139764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139764&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "139764"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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